BioLiP

PDB

BioLiP

PDB CCD ID:

DB5

Number of entries in BioLiP:

Chemical formula:

C9 H13 N3 O3

InChI:

InChI=1S/C9H13N3O3/c13-9(14)15-7-5-3-1-2-4-6-8(7)11-12-10-6/h7H,1-5H2,(H,13,14)(H,10,11,12)/t7-/m0/s1

InChIKey:

ZBJGIWFCJONVKZ-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)O[CH]1CCCCCc2[nH]nnc12
OpenEye OEToolkits 2.0.6	C1CCc2c(nn[nH]2)[C@H](CC1)OC(=O)O
CACTVS 3.385	OC(=O)O[C@H]1CCCCCc2[nH]nnc12
OpenEye OEToolkits 2.0.6	C1CCc2c(nn[nH]2)C(CC1)OC(=O)O

Name:

[(4~{S})-4,5,6,7,8,9-hexahydro-1~{H}-cycloocta[d][1,2,3]triazol-4-yl] hydrogen carbonate

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).